6-(4-fluoro-2-methoxyphenyl)-1H-1,3-benzodiazole

• ChemBase ID: 547274
• Molecular Formular: C14H11FN2O
• Molecular Mass: 242.2483432
• Monoisotopic Mass: 242.0855412
• SMILES: n1c[nH]c2cc(c3c(cc(cc3)F)OC)ccc12
• Canonical SMILES: COc1cc(F)ccc1c1ccc2c(c1)[nH]cn2
• InChI: InChI=1S/C14H11FN2O/c1-18-14-7-10(15)3-4-11(14)9-2-5-12-13(6-9)17-8-16-12/h2-8H,1H3,(H,16,17)
• InChIKey: FMDRUCZPYUWWCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-fluoro-2-methoxyphenyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-(4-fluoro-2-methoxyphenyl)-3H-1,3-benzodiazole
• Synonyms: 6-(4-fluoro-2-methoxyphenyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.062852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5468733
• LogD (pH = 7.4): 2.883998
• Log P: 2.89176
• Molar Refractivity: 66.7843 cm^3
• Polarizability: 27.780424 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.1
• LOG S: -3.61
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2